3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole

C19H15F3N6O3S — CID 24598010

IUPAC3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCOc1ccccc1-c1noc(CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H15F3N6O3S/c1-2-29-15-6-4-3-5-14(15)17-23-16(31-25-17)11-32-18-24-26-27-28(18)12-7-9-13(10-8-12)30-19(20,21)22/h3-10H,2,11H2,1H3
InChIKeyHKCVTDPEWGNAIA-UHFFFAOYSA-N
MW464.43 g/mol
LogP4.30
Rot. Bonds8

About 3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 24598010) has the molecular formula C19H15F3N6O3S and a molecular weight of 464.43 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID24598010
Molecular FormulaC19H15F3N6O3S
Molecular Weight464.43 g/mol
Exact Mass464.09
IUPAC Name3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCOc1ccccc1-c1noc(CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H15F3N6O3S/c1-2-29-15-6-4-3-5-14(15)17-23-16(31-25-17)11-32-18-24-26-27-28(18)12-7-9-13(10-8-12)30-19(20,21)22/h3-10H,2,11H2,1H3
InChIKeyHKCVTDPEWGNAIA-UHFFFAOYSA-N
XLogP4.30
TPSA100.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(2-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 30160580
3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 39534269
3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 23605887
3-(2-methylphenyl)-5-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 9407687
3-(2-chlorophenyl)-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 9033418
5-phenyl-3-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 78827203
3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16591064
5-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 3986057
5-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16539049
1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazole
CID 52561620
3-(4-methylphenyl)-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1225794
3-(2-methylphenyl)-5-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 29461012

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 24598010) is 3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole is CCOc1ccccc1-c1noc(CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is HKCVTDPEWGNAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O3S/c1-2-29-15-6-4-3-5-14(15)17-23-16(31-25-17)11-32-18-24-26-27-28(18)12-7-9-13(10-8-12)30-19(20,21)22/h3-10H,2,11H2,1H3.
What are the key properties of 3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 464.43 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 24598010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).